ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C16H18N2O5S2 — CID 3245289

IUPACethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIInChI=1S/C16H18N2O5S2/c1-4-23-15(21)8-18-12-6-5-11(22-3)7-13(12)25-16(18)17-14(20)9-24-10(2)19/h5-7H,4,8-9H2,1-3H3/b17-16-
InChIKeyNYIZRKNBIHYHAN-MSUUIHNZSA-N
MW382.46 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 3245289) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID3245289
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIInChI=1S/C16H18N2O5S2/c1-4-23-15(21)8-18-12-6-5-11(22-3)7-13(12)25-16(18)17-14(20)9-24-10(2)19/h5-7H,4,8-9H2,1-3H3/b17-16-
InChIKeyNYIZRKNBIHYHAN-MSUUIHNZSA-N
XLogP1.98
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 3245289) is ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NYIZRKNBIHYHAN-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-4-23-15(21)8-18-12-6-5-11(22-3)7-13(12)25-16(18)17-14(20)9-24-10(2)19/h5-7H,4,8-9H2,1-3H3/b17-16-.
What are the key properties of ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 382.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3245289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).